REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3doz_1_D DATA FIRST_RESID 9 DATA SEQUENCE QSQFFIEHIL QILPHRYPML LVDRITELQA NQKIVAYKNI TFNEDVFNGH DATA SEQUENCE FPNKPIFPGV LIVEGMAQSG GFLAFTSLWG FDPEIAKTKI VYFMTIDKVK DATA SEQUENCE FRIPVTPGDR LEYHLEVLKH KGMIWQVGGT AQVDGKVVAE AELKAMIAE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 Q HA 0.000 nan 4.340 nan 0.000 0.214 9 Q C 0.000 176.024 176.000 0.040 0.000 1.003 9 Q CA 0.000 55.761 55.803 -0.071 0.000 1.022 9 Q CB 0.000 28.425 28.738 -0.522 0.000 1.108 10 S N -1.344 114.284 115.700 -0.119 0.000 2.617 10 S HA 0.167 4.637 4.470 0.001 0.000 0.278 10 S C -0.852 173.725 174.600 -0.038 0.000 1.082 10 S CA 0.138 58.359 58.200 0.035 0.000 1.228 10 S CB 0.606 63.815 63.200 0.015 0.000 1.130 10 S HN 0.277 nan 8.310 nan 0.000 0.621 11 Q N 0.663 120.264 119.800 -0.333 0.000 2.330 11 Q HA 0.540 4.880 4.340 0.001 0.000 0.269 11 Q C -1.991 173.621 176.000 -0.646 0.000 1.022 11 Q CA -0.193 55.413 55.803 -0.327 0.000 0.796 11 Q CB 1.534 30.145 28.738 -0.212 0.000 1.271 11 Q HN 0.378 nan 8.270 nan 0.000 0.450 12 F N 2.063 121.806 119.950 -0.345 0.000 2.565 12 F HA 0.528 5.056 4.527 0.001 0.000 0.313 12 F C -0.408 175.168 175.800 -0.373 0.000 1.091 12 F CA -0.625 57.256 58.000 -0.198 0.000 0.915 12 F CB 1.287 40.177 39.000 -0.184 0.000 1.208 12 F HN 0.370 nan 8.300 nan 0.000 0.453 13 F N 1.466 121.657 119.950 0.402 0.000 2.525 13 F HA 0.415 4.943 4.527 0.001 0.000 0.346 13 F C 1.358 177.176 175.800 0.030 0.000 1.072 13 F CA -0.769 57.294 58.000 0.105 0.000 1.033 13 F CB 0.334 39.348 39.000 0.022 0.000 1.324 13 F HN 0.361 nan 8.300 nan 0.000 0.491 14 I N 1.133 121.786 120.570 0.138 0.000 2.315 14 I HA -0.236 3.935 4.170 0.001 0.000 0.251 14 I C 2.144 178.299 176.117 0.063 0.000 1.125 14 I CA 1.569 62.902 61.300 0.054 0.000 1.392 14 I CB -0.593 37.428 38.000 0.034 0.000 1.065 14 I HN 0.673 nan 8.210 nan 0.000 0.424 15 E N -0.296 119.913 120.200 0.015 0.000 2.118 15 E HA -0.248 4.102 4.350 0.001 0.000 0.195 15 E C 2.069 178.679 176.600 0.017 0.000 0.992 15 E CA 1.872 58.233 56.400 -0.065 0.000 0.804 15 E CB -0.181 29.380 29.700 -0.230 0.000 0.741 15 E HN 0.728 nan 8.360 nan 0.000 0.458 16 H N -0.971 118.260 119.070 0.268 0.000 2.355 16 H HA 0.112 4.669 4.556 0.002 0.000 0.303 16 H C 2.061 177.667 175.328 0.463 0.000 1.061 16 H CA 1.185 57.476 56.048 0.405 0.000 1.368 16 H CB 0.019 29.961 29.762 0.300 0.000 1.412 16 H HN 0.104 nan 8.280 nan 0.000 0.523 17 I N 0.845 121.627 120.570 0.354 0.000 2.194 17 I HA -0.301 3.870 4.170 0.001 0.000 0.246 17 I C 1.891 178.137 176.117 0.216 0.000 1.093 17 I CA 1.242 62.676 61.300 0.223 0.000 1.355 17 I CB -0.334 37.643 38.000 -0.038 0.000 1.046 17 I HN 0.245 nan 8.210 nan 0.000 0.413 18 L N -0.005 121.315 121.223 0.163 0.000 2.079 18 L HA -0.262 4.079 4.340 0.001 0.000 0.210 18 L C 2.425 179.353 176.870 0.096 0.000 1.081 18 L CA 1.500 56.405 54.840 0.108 0.000 0.752 18 L CB -0.519 41.590 42.059 0.083 0.000 0.896 18 L HN 0.357 nan 8.230 nan 0.000 0.433 19 Q N -0.970 118.929 119.800 0.165 0.000 2.451 19 Q HA -0.030 4.310 4.340 0.001 0.000 0.206 19 Q C 1.569 177.521 176.000 -0.080 0.000 0.947 19 Q CA 0.481 56.320 55.803 0.060 0.000 0.937 19 Q CB 0.517 29.336 28.738 0.135 0.000 1.025 19 Q HN 0.470 nan 8.270 nan 0.000 0.511 20 I N -0.589 119.989 120.570 0.014 0.000 3.366 20 I HA 0.068 4.239 4.170 0.001 0.000 0.267 20 I C 0.830 176.792 176.117 -0.259 0.000 1.149 20 I CA 0.424 61.594 61.300 -0.216 0.000 1.436 20 I CB -0.381 37.569 38.000 -0.082 0.000 1.379 20 I HN 0.071 nan 8.210 nan 0.000 0.460 21 L N 3.651 124.868 121.223 -0.010 0.000 2.397 21 L HA 0.145 4.486 4.340 0.001 0.000 0.271 21 L C -1.109 175.778 176.870 0.029 0.000 1.148 21 L CA -0.983 53.881 54.840 0.040 0.000 0.825 21 L CB 0.517 42.660 42.059 0.141 0.000 1.117 21 L HN 0.011 nan 8.230 nan 0.000 0.456 22 P HA -0.044 nan 4.420 nan 0.000 0.235 22 P C 0.104 177.362 177.300 -0.070 0.000 1.177 22 P CA 0.505 63.545 63.100 -0.099 0.000 0.785 22 P CB 0.144 31.724 31.700 -0.200 0.000 0.885 23 H N 0.697 119.741 119.070 -0.043 0.000 2.852 23 H HA 0.317 4.874 4.556 0.001 0.000 0.362 23 H C 1.056 176.381 175.328 -0.005 0.000 1.122 23 H CA 0.659 56.694 56.048 -0.022 0.000 1.419 23 H CB 0.278 30.027 29.762 -0.021 0.000 1.401 23 H HN -0.064 nan 8.280 nan 0.000 0.609 24 R N 0.473 121.049 120.500 0.126 0.000 2.781 24 R HA 0.142 4.483 4.340 0.001 0.000 0.269 24 R C -1.114 175.256 176.300 0.115 0.000 1.025 24 R CA -1.236 54.929 56.100 0.109 0.000 0.914 24 R CB 0.882 31.230 30.300 0.080 0.000 1.236 24 R HN 0.659 nan 8.270 nan 0.000 0.465 25 Y N 4.069 124.385 120.300 0.027 0.000 2.904 25 Y HA 0.002 4.554 4.550 0.005 0.000 0.336 25 Y C -1.157 174.749 175.900 0.010 0.000 1.263 25 Y CA -0.172 57.939 58.100 0.018 0.000 1.547 25 Y CB 0.520 38.987 38.460 0.011 0.000 1.272 25 Y HN 0.285 nan 8.280 nan 0.000 0.596 26 P HA 0.173 nan 4.420 nan 0.000 0.228 26 P C -0.589 176.488 177.300 -0.373 0.000 1.873 26 P CA 0.075 62.577 63.100 -0.997 0.000 1.033 26 P CB 0.333 31.289 31.700 -1.240 0.000 1.707 27 M N 0.103 119.610 119.600 -0.154 0.000 2.511 27 M HA 0.197 4.678 4.480 0.001 0.000 0.387 27 M C -0.148 176.179 176.300 0.044 0.000 1.112 27 M CA -0.548 54.732 55.300 -0.034 0.000 0.921 27 M CB 0.631 33.245 32.600 0.023 0.000 1.501 27 M HN 0.027 nan 8.290 nan 0.000 0.538 28 L N 2.049 123.288 121.223 0.026 0.000 2.259 28 L HA 0.416 4.756 4.340 0.001 0.000 0.288 28 L C -0.313 176.548 176.870 -0.015 0.000 1.051 28 L CA 0.353 55.199 54.840 0.009 0.000 0.824 28 L CB 0.206 42.297 42.059 0.054 0.000 1.206 28 L HN 0.252 nan 8.230 nan 0.000 0.429 29 L N 6.206 127.399 121.223 -0.050 0.000 3.094 29 L HA 0.403 4.744 4.340 0.001 0.000 0.254 29 L C -0.732 176.175 176.870 0.062 0.000 1.298 29 L CA -0.292 54.572 54.840 0.040 0.000 1.050 29 L CB 0.285 42.411 42.059 0.113 0.000 1.420 29 L HN 0.358 nan 8.230 nan 0.000 0.548 30 V N -1.264 118.636 119.914 -0.023 0.000 2.524 30 V HA 0.260 4.380 4.120 0.001 0.000 0.297 30 V C -0.154 175.862 176.094 -0.130 0.000 1.035 30 V CA -0.486 61.792 62.300 -0.036 0.000 0.867 30 V CB 2.164 33.904 31.823 -0.138 0.000 1.004 30 V HN 0.099 nan 8.190 nan 0.000 0.426 31 D N 2.639 122.903 120.400 -0.225 0.000 2.277 31 D HA 0.152 4.793 4.640 0.001 0.000 0.209 31 D C 0.841 176.911 176.300 -0.383 0.000 0.970 31 D CA 0.672 54.501 54.000 -0.285 0.000 0.874 31 D CB 0.850 41.452 40.800 -0.330 0.000 0.982 31 D HN 0.491 nan 8.370 nan 0.000 0.504 32 R N 0.221 120.381 120.500 -0.566 0.000 2.604 32 R HA 0.271 4.612 4.340 0.001 0.000 0.261 32 R C -1.828 174.234 176.300 -0.396 0.000 1.080 32 R CA -0.527 55.263 56.100 -0.517 0.000 0.917 32 R CB 1.437 31.378 30.300 -0.598 0.000 1.252 32 R HN -0.240 nan 8.270 nan 0.000 0.456 33 I N 4.300 124.679 120.570 -0.318 0.000 2.312 33 I HA 0.165 4.336 4.170 0.001 0.000 0.290 33 I C 1.487 177.544 176.117 -0.101 0.000 1.008 33 I CA -0.310 60.880 61.300 -0.184 0.000 1.226 33 I CB 1.108 39.012 38.000 -0.159 0.000 1.371 33 I HN 0.896 nan 8.210 nan 0.000 0.468 34 T N 1.570 116.106 114.554 -0.030 0.000 2.983 34 T HA 0.134 4.485 4.350 0.001 0.000 0.250 34 T C 0.607 175.307 174.700 0.000 0.000 1.037 34 T CA 0.295 62.384 62.100 -0.019 0.000 1.142 34 T CB 0.709 69.586 68.868 0.015 0.000 0.876 34 T HN 0.568 nan 8.240 nan 0.000 0.455 35 E N -0.115 120.100 120.200 0.025 0.000 2.292 35 E HA 0.617 4.968 4.350 0.001 0.000 0.272 35 E C -2.137 174.517 176.600 0.091 0.000 0.881 35 E CA -0.855 55.575 56.400 0.050 0.000 0.754 35 E CB 2.436 32.159 29.700 0.039 0.000 1.201 35 E HN 0.342 nan 8.360 nan 0.000 0.425 36 L N 3.539 124.837 121.223 0.126 0.000 2.516 36 L HA 0.380 4.721 4.340 0.001 0.000 0.267 36 L C -1.626 175.322 176.870 0.129 0.000 0.957 36 L CA -0.277 54.657 54.840 0.156 0.000 0.860 36 L CB 1.734 43.953 42.059 0.268 0.000 1.265 36 L HN 0.564 nan 8.230 nan 0.000 0.403 37 Q N 4.165 124.026 119.800 0.102 0.000 2.381 37 Q HA 0.525 4.866 4.340 0.001 0.000 0.263 37 Q C -0.040 176.006 176.000 0.078 0.000 1.030 37 Q CA -0.686 55.167 55.803 0.084 0.000 0.772 37 Q CB 2.153 30.935 28.738 0.074 0.000 1.232 37 Q HN 0.783 nan 8.270 nan 0.000 0.476 38 A N 3.011 125.871 122.820 0.067 0.000 2.598 38 A HA -0.126 4.195 4.320 0.001 0.000 0.239 38 A C 0.454 178.075 177.584 0.062 0.000 1.032 38 A CA 0.733 52.799 52.037 0.048 0.000 0.760 38 A CB -0.376 18.642 19.000 0.030 0.000 0.946 38 A HN 1.063 nan 8.150 nan 0.000 0.512 39 N N 0.355 119.112 118.700 0.095 0.000 2.690 39 N HA -0.274 4.466 4.740 0.001 0.000 0.249 39 N C 0.801 176.366 175.510 0.092 0.000 1.125 39 N CA 2.101 55.200 53.050 0.083 0.000 0.794 39 N CB -0.759 37.712 38.487 -0.027 0.000 1.152 39 N HN 0.862 nan 8.380 nan 0.000 0.571 40 Q N -0.935 118.929 119.800 0.107 0.000 2.618 40 Q HA 0.219 4.560 4.340 0.001 0.000 0.209 40 Q C 0.212 176.279 176.000 0.111 0.000 0.797 40 Q CA 0.600 56.462 55.803 0.098 0.000 0.888 40 Q CB 0.683 29.466 28.738 0.075 0.000 1.244 40 Q HN 0.473 nan 8.270 nan 0.000 0.626 41 K N -0.537 119.926 120.400 0.104 0.000 2.617 41 K HA 0.668 4.989 4.320 0.001 0.000 0.293 41 K C -1.640 175.018 176.600 0.097 0.000 1.034 41 K CA -0.778 55.572 56.287 0.105 0.000 0.884 41 K CB 1.797 34.358 32.500 0.102 0.000 1.541 41 K HN 0.099 nan 8.250 nan 0.000 0.409 42 I N 0.854 121.478 120.570 0.090 0.000 2.787 42 I HA 0.378 4.549 4.170 0.001 0.000 0.294 42 I C -1.915 174.222 176.117 0.033 0.000 1.365 42 I CA -0.976 60.368 61.300 0.073 0.000 1.029 42 I CB 2.400 40.448 38.000 0.080 0.000 1.313 42 I HN 0.496 nan 8.210 nan 0.000 0.431 43 V N 6.533 126.443 119.914 -0.007 0.000 2.444 43 V HA 0.940 5.061 4.120 0.001 0.000 0.294 43 V C -0.001 176.066 176.094 -0.046 0.000 1.022 43 V CA -0.120 62.110 62.300 -0.117 0.000 0.850 43 V CB 1.041 32.756 31.823 -0.180 0.000 0.992 43 V HN 0.867 nan 8.190 nan 0.000 0.426 44 A N 4.498 127.318 122.820 0.001 0.000 2.524 44 A HA 1.097 5.418 4.320 0.001 0.000 0.289 44 A C -1.494 176.190 177.584 0.166 0.000 1.248 44 A CA -0.600 51.475 52.037 0.065 0.000 0.712 44 A CB 2.235 21.247 19.000 0.020 0.000 1.312 44 A HN 1.581 nan 8.150 nan 0.000 0.441 45 Y N -1.734 118.531 120.300 -0.058 0.000 2.677 45 Y HA 0.747 5.298 4.550 0.001 0.000 0.334 45 Y C -1.154 174.661 175.900 -0.141 0.000 1.196 45 Y CA -0.985 56.967 58.100 -0.246 0.000 1.059 45 Y CB 1.161 39.473 38.460 -0.247 0.000 1.315 45 Y HN 0.752 nan 8.280 nan 0.000 0.455 46 K N 2.582 122.881 120.400 -0.167 0.000 2.471 46 K HA 0.437 4.758 4.320 0.001 0.000 0.252 46 K C -1.506 175.065 176.600 -0.049 0.000 0.938 46 K CA -0.761 55.453 56.287 -0.121 0.000 0.796 46 K CB 1.189 33.687 32.500 -0.005 0.000 1.161 46 K HN 0.843 nan 8.250 nan 0.000 0.425 47 N N 3.457 122.164 118.700 0.011 0.000 2.530 47 N HA 0.187 4.928 4.740 0.001 0.000 0.273 47 N C -0.462 175.019 175.510 -0.049 0.000 1.173 47 N CA -0.079 52.998 53.050 0.044 0.000 0.967 47 N CB 0.549 39.092 38.487 0.093 0.000 1.109 47 N HN 0.452 nan 8.380 nan 0.000 0.453 48 I N 1.007 121.537 120.570 -0.066 0.000 2.339 48 I HA 0.275 4.446 4.170 0.001 0.000 0.290 48 I C 0.822 176.971 176.117 0.054 0.000 0.994 48 I CA -0.330 60.935 61.300 -0.059 0.000 1.191 48 I CB 0.669 38.596 38.000 -0.122 0.000 1.343 48 I HN 0.283 nan 8.210 nan 0.000 0.458 49 T N 4.371 119.014 114.554 0.149 0.000 2.906 49 T HA 0.374 4.725 4.350 0.001 0.000 0.295 49 T C 0.500 175.317 174.700 0.193 0.000 1.061 49 T CA -0.394 61.792 62.100 0.142 0.000 1.000 49 T CB 1.082 70.028 68.868 0.129 0.000 1.103 49 T HN 0.359 nan 8.240 nan 0.000 0.486 50 F N 3.130 123.049 119.950 -0.052 0.000 2.365 50 F HA 0.198 4.724 4.527 -0.000 0.000 0.300 50 F C 1.756 177.632 175.800 0.128 0.000 1.090 50 F CA 1.072 59.000 58.000 -0.119 0.000 1.408 50 F CB 0.019 38.935 39.000 -0.140 0.000 1.060 50 F HN 0.648 nan 8.300 nan 0.000 0.534 51 N N 1.245 120.046 118.700 0.169 0.000 2.509 51 N HA -0.034 4.706 4.740 0.001 0.000 0.239 51 N C -0.823 174.761 175.510 0.124 0.000 1.215 51 N CA 0.095 53.218 53.050 0.122 0.000 0.882 51 N CB -0.201 38.370 38.487 0.139 0.000 1.189 51 N HN 0.441 nan 8.380 nan 0.000 0.490 52 E N -0.150 120.144 120.200 0.157 0.000 2.199 52 E HA 0.019 4.370 4.350 0.001 0.000 0.269 52 E C -0.167 176.456 176.600 0.038 0.000 0.899 52 E CA -0.599 55.886 56.400 0.141 0.000 0.772 52 E CB 1.825 31.624 29.700 0.165 0.000 1.155 52 E HN 0.111 nan 8.360 nan 0.000 0.408 53 D N 2.001 122.416 120.400 0.025 0.000 2.158 53 D HA -0.175 4.466 4.640 0.001 0.000 0.197 53 D C 1.559 177.789 176.300 -0.117 0.000 0.995 53 D CA 1.232 55.219 54.000 -0.020 0.000 0.846 53 D CB 0.254 41.072 40.800 0.031 0.000 0.941 53 D HN 0.295 nan 8.370 nan 0.000 0.456 54 V N -0.062 119.710 119.914 -0.237 0.000 2.317 54 V HA -0.287 3.834 4.120 0.001 0.000 0.251 54 V C 2.203 178.076 176.094 -0.369 0.000 1.065 54 V CA 1.676 63.746 62.300 -0.383 0.000 1.049 54 V CB -1.068 30.381 31.823 -0.623 0.000 0.651 54 V HN 0.220 nan 8.190 nan 0.000 0.450 55 F N 0.546 120.404 119.950 -0.153 0.000 2.546 55 F HA -0.056 4.471 4.527 -0.000 0.000 0.298 55 F C 2.354 178.063 175.800 -0.152 0.000 1.120 55 F CA 0.813 58.710 58.000 -0.172 0.000 1.456 55 F CB -0.547 38.264 39.000 -0.314 0.000 1.088 55 F HN 0.190 nan 8.300 nan 0.000 0.572 56 N N 0.196 118.894 118.700 -0.003 0.000 2.223 56 N HA -0.092 4.648 4.740 0.001 0.000 0.185 56 N C 1.876 177.411 175.510 0.041 0.000 1.016 56 N CA 1.444 54.504 53.050 0.017 0.000 0.863 56 N CB -0.295 38.192 38.487 -0.000 0.000 0.983 56 N HN 0.334 nan 8.380 nan 0.000 0.429 57 G N -1.940 106.861 108.800 0.002 0.000 3.839 57 G HA2 0.004 3.965 3.960 0.001 0.000 0.286 57 G HA3 0.004 3.965 3.960 0.001 0.000 0.286 57 G C -0.214 174.634 174.900 -0.086 0.000 1.005 57 G CA -0.102 45.000 45.100 0.003 0.000 0.824 57 G HN 0.270 nan 8.290 nan 0.000 0.489 58 H N 0.003 118.893 119.070 -0.300 0.000 2.600 58 H HA 0.427 4.983 4.556 0.001 0.000 0.224 58 H C -1.454 173.528 175.328 -0.576 0.000 1.413 58 H CA -0.470 55.029 56.048 -0.916 0.000 1.401 58 H CB -0.121 29.158 29.762 -0.805 0.000 1.772 58 H HN 0.071 nan 8.280 nan 0.000 0.528 59 F N 0.542 120.583 119.950 0.151 0.000 2.664 59 F HA 0.495 5.023 4.527 0.002 0.000 0.329 59 F C -2.140 173.726 175.800 0.109 0.000 1.090 59 F CA -2.985 55.046 58.000 0.052 0.000 0.978 59 F CB 0.191 39.154 39.000 -0.062 0.000 1.378 59 F HN 0.128 nan 8.300 nan 0.000 0.495 60 P HA 0.138 nan 4.420 nan 0.000 0.263 60 P C -0.391 177.018 177.300 0.182 0.000 1.195 60 P CA 0.800 64.020 63.100 0.200 0.000 0.762 60 P CB 0.197 31.984 31.700 0.144 0.000 0.799 61 N N 0.289 119.097 118.700 0.180 0.000 2.900 61 N HA -0.236 4.504 4.740 0.001 0.000 0.240 61 N C -0.034 175.556 175.510 0.134 0.000 0.953 61 N CA 1.644 54.772 53.050 0.130 0.000 0.950 61 N CB -1.378 37.158 38.487 0.082 0.000 1.102 61 N HN 0.427 nan 8.380 nan 0.000 0.593 62 K N -0.488 120.034 120.400 0.203 0.000 3.098 62 K HA 0.212 4.533 4.320 0.001 0.000 0.204 62 K C -2.976 173.814 176.600 0.316 0.000 1.210 62 K CA -1.236 55.178 56.287 0.212 0.000 0.899 62 K CB 1.178 33.782 32.500 0.173 0.000 1.176 62 K HN -0.096 nan 8.250 nan 0.000 0.585 63 P HA 0.166 nan 4.420 nan 0.000 0.271 63 P C -0.659 176.853 177.300 0.353 0.000 1.233 63 P CA 0.064 63.343 63.100 0.298 0.000 0.764 63 P CB 0.724 32.398 31.700 -0.042 0.000 0.825 64 I N 4.019 124.954 120.570 0.609 0.000 2.548 64 I HA 0.210 4.381 4.170 0.001 0.000 0.287 64 I C -0.015 176.425 176.117 0.538 0.000 1.103 64 I CA -1.055 60.570 61.300 0.543 0.000 1.049 64 I CB 1.705 39.986 38.000 0.467 0.000 1.232 64 I HN 0.162 nan 8.210 nan 0.000 0.429 65 F N 8.524 128.664 119.950 0.318 0.000 2.578 65 F HA 0.243 4.770 4.527 0.000 0.000 0.381 65 F C -1.909 173.748 175.800 -0.238 0.000 1.069 65 F CA -1.594 56.388 58.000 -0.029 0.000 1.231 65 F CB 0.413 39.453 39.000 0.066 0.000 1.086 65 F HN 0.217 nan 8.300 nan 0.000 0.564 66 P HA 0.053 nan 4.420 nan 0.000 0.264 66 P C 0.625 177.561 177.300 -0.607 0.000 1.193 66 P CA 0.529 63.062 63.100 -0.945 0.000 0.763 66 P CB 0.787 31.822 31.700 -1.109 0.000 0.810 67 G N 2.808 111.253 108.800 -0.592 0.000 2.440 67 G HA2 -0.261 3.700 3.960 0.001 0.000 0.218 67 G HA3 -0.261 3.700 3.960 0.001 0.000 0.218 67 G C 1.386 176.140 174.900 -0.244 0.000 1.154 67 G CA 1.141 45.714 45.100 -0.878 0.000 0.767 67 G HN 0.486 nan 8.290 nan 0.000 0.552 68 V N -0.672 119.132 119.914 -0.183 0.000 2.469 68 V HA -0.072 4.049 4.120 0.001 0.000 0.251 68 V C 2.658 178.707 176.094 -0.075 0.000 1.064 68 V CA 1.609 63.886 62.300 -0.038 0.000 1.066 68 V CB -0.564 31.196 31.823 -0.106 0.000 0.667 68 V HN 0.338 nan 8.190 nan 0.000 0.461 69 L N -0.536 120.547 121.223 -0.234 0.000 2.217 69 L HA 0.011 4.352 4.340 0.001 0.000 0.211 69 L C 2.626 179.550 176.870 0.090 0.000 1.107 69 L CA 1.461 56.172 54.840 -0.214 0.000 0.783 69 L CB -0.406 41.254 42.059 -0.665 0.000 0.919 69 L HN 0.293 nan 8.230 nan 0.000 0.442 70 I N -0.800 119.889 120.570 0.199 0.000 2.315 70 I HA -0.229 3.942 4.170 0.001 0.000 0.248 70 I C 2.377 178.698 176.117 0.340 0.000 1.117 70 I CA 0.882 62.448 61.300 0.442 0.000 1.404 70 I CB -0.248 38.024 38.000 0.453 0.000 1.071 70 I HN 0.039 nan 8.210 nan 0.000 0.419 71 V N 0.606 120.683 119.914 0.272 0.000 2.358 71 V HA -0.239 3.882 4.120 0.001 0.000 0.246 71 V C 2.513 178.752 176.094 0.241 0.000 1.047 71 V CA 1.935 64.382 62.300 0.246 0.000 1.035 71 V CB -0.658 31.288 31.823 0.206 0.000 0.658 71 V HN 0.375 nan 8.190 nan 0.000 0.452 72 E N 1.456 121.776 120.200 0.199 0.000 2.085 72 E HA -0.169 4.181 4.350 0.001 0.000 0.194 72 E C 2.207 178.808 176.600 0.003 0.000 0.994 72 E CA 1.834 58.361 56.400 0.212 0.000 0.801 72 E CB -0.900 28.871 29.700 0.117 0.000 0.743 72 E HN 0.472 nan 8.360 nan 0.000 0.453 73 G N -0.053 108.699 108.800 -0.079 0.000 2.422 73 G HA2 -0.248 3.713 3.960 0.001 0.000 0.218 73 G HA3 -0.248 3.713 3.960 0.001 0.000 0.218 73 G C 1.625 175.928 174.900 -0.995 0.000 1.146 73 G CA 1.008 45.809 45.100 -0.498 0.000 0.769 73 G HN 0.266 nan 8.290 nan 0.000 0.547 74 M N 0.654 119.903 119.600 -0.585 0.000 2.132 74 M HA 0.061 4.542 4.480 0.001 0.000 0.263 74 M C 3.032 179.198 176.300 -0.223 0.000 1.065 74 M CA 1.273 56.360 55.300 -0.355 0.000 1.122 74 M CB -0.132 32.471 32.600 0.005 0.000 1.365 74 M HN 0.309 nan 8.290 nan 0.000 0.411 75 A N 0.001 122.732 122.820 -0.149 0.000 1.873 75 A HA -0.202 4.119 4.320 0.001 0.000 0.215 75 A C 1.983 179.402 177.584 -0.275 0.000 1.186 75 A CA 1.493 53.378 52.037 -0.253 0.000 0.616 75 A CB -0.710 17.986 19.000 -0.508 0.000 0.823 75 A HN 0.529 nan 8.150 nan 0.000 0.442 76 Q N -0.241 119.382 119.800 -0.294 0.000 2.096 76 Q HA -0.141 4.200 4.340 0.001 0.000 0.204 76 Q C 2.470 178.338 176.000 -0.221 0.000 0.982 76 Q CA 1.781 57.391 55.803 -0.321 0.000 0.850 76 Q CB -0.208 28.261 28.738 -0.448 0.000 0.901 76 Q HN 0.665 nan 8.270 nan 0.000 0.422 77 S N 0.181 115.726 115.700 -0.258 0.000 2.356 77 S HA -0.132 4.338 4.470 0.001 0.000 0.223 77 S C 1.941 176.503 174.600 -0.064 0.000 1.032 77 S CA 1.110 59.219 58.200 -0.150 0.000 1.005 77 S CB -0.660 62.441 63.200 -0.166 0.000 0.867 77 S HN 0.645 nan 8.310 nan 0.000 0.449 78 G N 1.337 110.080 108.800 -0.096 0.000 2.476 78 G HA2 -0.136 3.825 3.960 0.001 0.000 0.218 78 G HA3 -0.136 3.825 3.960 0.001 0.000 0.218 78 G C 1.465 176.287 174.900 -0.129 0.000 1.164 78 G CA 1.069 46.128 45.100 -0.068 0.000 0.768 78 G HN 0.571 nan 8.290 nan 0.000 0.560 79 G N 0.143 108.854 108.800 -0.148 0.000 2.422 79 G HA2 -0.197 3.764 3.960 0.001 0.000 0.218 79 G HA3 -0.197 3.764 3.960 0.001 0.000 0.218 79 G C 1.629 176.456 174.900 -0.122 0.000 1.146 79 G CA 0.844 45.844 45.100 -0.167 0.000 0.769 79 G HN 0.384 nan 8.290 nan 0.000 0.547 80 F N 0.504 120.341 119.950 -0.188 0.000 2.234 80 F HA 0.052 4.580 4.527 0.001 0.000 0.299 80 F C 2.188 177.886 175.800 -0.170 0.000 1.087 80 F CA 1.041 58.945 58.000 -0.160 0.000 1.340 80 F CB 0.044 38.935 39.000 -0.182 0.000 1.031 80 F HN 0.137 nan 8.300 nan 0.000 0.500 81 L N 0.623 121.811 121.223 -0.058 0.000 2.049 81 L HA 0.124 4.465 4.340 0.001 0.000 0.203 81 L C 2.499 179.072 176.870 -0.495 0.000 1.074 81 L CA 2.002 56.745 54.840 -0.162 0.000 0.749 81 L CB -1.550 40.477 42.059 -0.054 0.000 0.907 81 L HN 0.067 nan 8.230 nan 0.000 0.439 82 A N -0.626 121.718 122.820 -0.793 0.000 1.903 82 A HA -0.322 3.999 4.320 0.001 0.000 0.219 82 A C 2.311 179.226 177.584 -1.115 0.000 1.191 82 A CA 2.376 53.323 52.037 -1.817 0.000 0.638 82 A CB -1.335 16.696 19.000 -1.614 0.000 0.823 82 A HN 0.570 nan 8.150 nan 0.000 0.451 83 F N 1.590 121.151 119.950 -0.647 0.000 2.060 83 F HA -0.160 4.369 4.527 0.002 0.000 0.295 83 F C 2.845 178.506 175.800 -0.232 0.000 1.120 83 F CA 2.545 60.376 58.000 -0.281 0.000 1.205 83 F CB -0.724 38.134 39.000 -0.236 0.000 0.986 83 F HN 0.339 nan 8.300 nan 0.000 0.470 84 T N -2.392 111.995 114.554 -0.279 0.000 2.803 84 T HA -0.188 4.163 4.350 0.001 0.000 0.269 84 T C 2.140 176.688 174.700 -0.253 0.000 1.052 84 T CA 1.490 63.426 62.100 -0.273 0.000 1.136 84 T CB -0.948 67.705 68.868 -0.359 0.000 0.864 84 T HN 0.231 nan 8.240 nan 0.000 0.467 85 S N 1.114 116.635 115.700 -0.297 0.000 2.399 85 S HA 0.068 4.539 4.470 0.001 0.000 0.231 85 S C 1.666 176.117 174.600 -0.247 0.000 1.022 85 S CA 0.762 58.846 58.200 -0.193 0.000 0.983 85 S CB -0.295 62.851 63.200 -0.090 0.000 0.803 85 S HN 0.254 nan 8.310 nan 0.000 0.480 86 L N -1.318 119.624 121.223 -0.469 0.000 2.408 86 L HA 0.281 4.622 4.340 0.001 0.000 0.215 86 L C 0.995 177.328 176.870 -0.895 0.000 1.081 86 L CA 0.820 55.212 54.840 -0.746 0.000 0.840 86 L CB -0.181 41.184 42.059 -1.157 0.000 1.002 86 L HN 0.441 nan 8.230 nan 0.000 0.468 87 W N -0.833 120.163 121.300 -0.506 0.000 2.324 87 W HA 0.524 5.186 4.660 0.002 0.000 0.316 87 W C 1.047 177.397 176.519 -0.281 0.000 0.927 87 W CA 0.384 57.464 57.345 -0.442 0.000 1.438 87 W CB -0.391 28.651 29.460 -0.697 0.000 1.085 87 W HN 0.117 nan 8.180 nan 0.000 0.532 88 G N 2.176 110.943 108.800 -0.055 0.000 2.641 88 G HA2 -0.350 3.611 3.960 0.001 0.000 0.254 88 G HA3 -0.350 3.611 3.960 0.001 0.000 0.254 88 G C -0.825 174.168 174.900 0.156 0.000 1.315 88 G CA -0.262 44.873 45.100 0.058 0.000 0.907 88 G HN 0.089 nan 8.290 nan 0.000 0.572 89 F N 2.604 122.608 119.950 0.091 0.000 2.566 89 F HA 0.475 5.002 4.527 0.001 0.000 0.349 89 F C 0.376 176.265 175.800 0.149 0.000 1.245 89 F CA -0.554 57.525 58.000 0.133 0.000 1.169 89 F CB 0.330 39.459 39.000 0.216 0.000 1.470 89 F HN 0.328 nan 8.300 nan 0.000 0.634 90 D N 7.814 128.146 120.400 -0.114 0.000 2.432 90 D HA 0.267 4.908 4.640 0.001 0.000 0.265 90 D C -2.055 174.103 176.300 -0.236 0.000 1.160 90 D CA -2.008 51.918 54.000 -0.124 0.000 0.911 90 D CB 1.636 42.445 40.800 0.015 0.000 1.052 90 D HN 0.204 nan 8.370 nan 0.000 0.508 91 P HA -0.125 nan 4.420 nan 0.000 0.216 91 P C 1.244 178.414 177.300 -0.217 0.000 1.150 91 P CA 0.818 63.706 63.100 -0.355 0.000 0.837 91 P CB 0.634 32.149 31.700 -0.308 0.000 0.786 92 E N -0.592 119.512 120.200 -0.160 0.000 2.028 92 E HA -0.117 4.234 4.350 0.001 0.000 0.191 92 E C 2.135 178.642 176.600 -0.154 0.000 0.988 92 E CA 1.071 57.394 56.400 -0.128 0.000 0.799 92 E CB -0.811 28.835 29.700 -0.090 0.000 0.755 92 E HN 0.298 nan 8.360 nan 0.000 0.447 93 I N 0.967 121.437 120.570 -0.166 0.000 2.252 93 I HA -0.240 3.930 4.170 0.001 0.000 0.245 93 I C 2.462 178.431 176.117 -0.247 0.000 1.102 93 I CA 0.870 62.020 61.300 -0.250 0.000 1.385 93 I CB -0.349 37.395 38.000 -0.425 0.000 1.064 93 I HN -0.002 nan 8.210 nan 0.000 0.414 94 A N 1.982 124.694 122.820 -0.180 0.000 1.927 94 A HA -0.280 4.041 4.320 0.001 0.000 0.220 94 A C 2.147 179.466 177.584 -0.440 0.000 1.185 94 A CA 2.367 54.053 52.037 -0.585 0.000 0.639 94 A CB -0.745 17.801 19.000 -0.757 0.000 0.820 94 A HN 0.604 nan 8.150 nan 0.000 0.451 95 K N 0.032 120.258 120.400 -0.289 0.000 2.589 95 K HA -0.012 4.308 4.320 0.001 0.000 0.192 95 K C 0.679 177.171 176.600 -0.179 0.000 1.029 95 K CA 1.289 57.447 56.287 -0.215 0.000 1.031 95 K CB -0.569 31.838 32.500 -0.156 0.000 0.821 95 K HN 0.425 nan 8.250 nan 0.000 0.502 96 T N -1.430 113.003 114.554 -0.201 0.000 3.269 96 T HA 0.291 4.642 4.350 0.001 0.000 0.269 96 T C -0.276 174.327 174.700 -0.161 0.000 0.993 96 T CA -0.776 61.229 62.100 -0.159 0.000 0.909 96 T CB 0.096 68.871 68.868 -0.155 0.000 1.115 96 T HN -0.030 nan 8.240 nan 0.000 0.543 97 K N 1.266 121.557 120.400 -0.181 0.000 2.533 97 K HA 0.688 5.009 4.320 0.001 0.000 0.284 97 K C -1.031 175.478 176.600 -0.152 0.000 1.025 97 K CA -0.766 55.430 56.287 -0.151 0.000 0.900 97 K CB 2.282 34.684 32.500 -0.162 0.000 1.519 97 K HN 0.487 nan 8.250 nan 0.000 0.432 98 I N -2.485 118.014 120.570 -0.118 0.000 2.842 98 I HA 0.540 4.711 4.170 0.001 0.000 0.297 98 I C -0.775 175.264 176.117 -0.130 0.000 1.380 98 I CA -1.217 60.010 61.300 -0.121 0.000 1.018 98 I CB 2.210 40.166 38.000 -0.074 0.000 1.311 98 I HN 0.229 nan 8.210 nan 0.000 0.439 99 V N 2.844 122.683 119.914 -0.124 0.000 2.483 99 V HA 0.699 4.820 4.120 0.001 0.000 0.295 99 V C -0.811 175.246 176.094 -0.061 0.000 1.035 99 V CA -0.568 61.636 62.300 -0.159 0.000 0.896 99 V CB 0.863 32.627 31.823 -0.099 0.000 0.986 99 V HN 0.864 nan 8.190 nan 0.000 0.447 100 Y N 1.271 121.569 120.300 -0.003 0.000 2.457 100 Y HA 0.759 5.309 4.550 0.001 0.000 0.343 100 Y C -0.747 175.193 175.900 0.065 0.000 0.994 100 Y CA -1.743 56.382 58.100 0.042 0.000 1.031 100 Y CB 1.397 39.891 38.460 0.056 0.000 1.246 100 Y HN 0.521 nan 8.280 nan 0.000 0.449 101 F N 3.726 123.846 119.950 0.284 0.000 2.602 101 F HA 0.061 4.589 4.527 0.001 0.000 0.385 101 F C 1.208 177.140 175.800 0.219 0.000 1.063 101 F CA 0.684 58.801 58.000 0.195 0.000 1.233 101 F CB 0.799 39.871 39.000 0.120 0.000 1.067 101 F HN 0.745 nan 8.300 nan 0.000 0.564 102 M N 1.268 121.109 119.600 0.401 0.000 2.718 102 M HA 0.086 4.567 4.480 0.001 0.000 0.259 102 M C 0.212 176.649 176.300 0.227 0.000 1.240 102 M CA 0.630 56.101 55.300 0.286 0.000 1.210 102 M CB 0.551 33.292 32.600 0.236 0.000 1.281 102 M HN 0.664 nan 8.290 nan 0.000 0.515 103 T N -1.210 113.499 114.554 0.258 0.000 2.885 103 T HA 0.659 5.010 4.350 0.001 0.000 0.322 103 T C -0.983 173.853 174.700 0.228 0.000 1.387 103 T CA -0.866 61.345 62.100 0.185 0.000 1.041 103 T CB 2.008 70.950 68.868 0.124 0.000 1.287 103 T HN 0.064 nan 8.240 nan 0.000 0.491 104 I N 1.316 121.967 120.570 0.134 0.000 2.647 104 I HA 0.623 4.794 4.170 0.001 0.000 0.295 104 I C -0.910 175.245 176.117 0.063 0.000 1.078 104 I CA -0.729 60.644 61.300 0.121 0.000 1.048 104 I CB 2.249 40.265 38.000 0.028 0.000 1.239 104 I HN 0.731 nan 8.210 nan 0.000 0.421 105 D N 4.107 124.540 120.400 0.056 0.000 2.609 105 D HA 0.236 4.877 4.640 0.001 0.000 0.239 105 D C -0.811 175.492 176.300 0.005 0.000 1.229 105 D CA -0.532 53.484 54.000 0.026 0.000 0.808 105 D CB 2.511 43.332 40.800 0.035 0.000 1.448 105 D HN 0.441 nan 8.370 nan 0.000 0.433 106 K N 0.103 120.496 120.400 -0.013 0.000 3.071 106 K HA -0.188 4.133 4.320 0.001 0.000 0.262 106 K C 0.087 176.647 176.600 -0.066 0.000 0.977 106 K CA 0.309 56.579 56.287 -0.029 0.000 0.721 106 K CB -1.418 31.076 32.500 -0.010 0.000 1.293 106 K HN 0.284 nan 8.250 nan 0.000 0.475 107 V N -0.330 119.515 119.914 -0.115 0.000 2.546 107 V HA 0.378 4.499 4.120 0.001 0.000 0.284 107 V C -0.014 175.866 176.094 -0.356 0.000 1.050 107 V CA -0.202 61.956 62.300 -0.235 0.000 0.981 107 V CB 1.101 32.752 31.823 -0.287 0.000 0.990 107 V HN 0.250 nan 8.190 nan 0.000 0.474 108 K N 5.751 125.910 120.400 -0.402 0.000 2.422 108 K HA 0.545 4.866 4.320 0.001 0.000 0.251 108 K C -1.609 174.757 176.600 -0.391 0.000 0.933 108 K CA -0.306 55.781 56.287 -0.334 0.000 0.798 108 K CB 2.571 35.000 32.500 -0.119 0.000 1.238 108 K HN 0.680 nan 8.250 nan 0.000 0.428 109 F N 2.448 122.437 119.950 0.065 0.000 2.359 109 F HA 0.365 4.894 4.527 0.002 0.000 0.369 109 F C 1.282 177.124 175.800 0.070 0.000 1.084 109 F CA -0.717 57.329 58.000 0.077 0.000 1.096 109 F CB 1.125 40.176 39.000 0.084 0.000 1.335 109 F HN 0.393 nan 8.300 nan 0.000 0.457 110 R N 2.078 122.708 120.500 0.216 0.000 2.080 110 R HA 0.270 4.611 4.340 0.001 0.000 0.222 110 R C 0.028 176.412 176.300 0.140 0.000 1.107 110 R CA 0.878 57.064 56.100 0.143 0.000 0.980 110 R CB 0.380 30.738 30.300 0.097 0.000 0.879 110 R HN 0.426 nan 8.270 nan 0.000 0.439 111 I N 2.603 123.266 120.570 0.155 0.000 2.499 111 I HA 0.277 4.448 4.170 0.001 0.000 0.288 111 I C -2.355 173.846 176.117 0.140 0.000 1.048 111 I CA -2.761 58.615 61.300 0.126 0.000 1.062 111 I CB 2.306 40.364 38.000 0.097 0.000 1.238 111 I HN -0.120 nan 8.210 nan 0.000 0.426 112 P HA 0.085 nan 4.420 nan 0.000 0.268 112 P C -0.600 176.784 177.300 0.140 0.000 1.205 112 P CA -0.046 63.136 63.100 0.136 0.000 0.771 112 P CB 1.159 32.939 31.700 0.134 0.000 0.858 113 V N 3.597 123.616 119.914 0.174 0.000 2.472 113 V HA 0.510 4.631 4.120 0.001 0.000 0.290 113 V C 0.892 177.114 176.094 0.213 0.000 1.037 113 V CA -0.032 62.371 62.300 0.171 0.000 0.908 113 V CB 1.307 33.244 31.823 0.191 0.000 0.985 113 V HN 0.875 nan 8.190 nan 0.000 0.454 114 T N 2.824 117.459 114.554 0.135 0.000 2.883 114 T HA 0.605 4.956 4.350 0.001 0.000 0.296 114 T C -3.157 171.559 174.700 0.026 0.000 1.117 114 T CA -2.543 59.623 62.100 0.110 0.000 1.006 114 T CB 2.101 71.009 68.868 0.067 0.000 1.191 114 T HN 0.336 nan 8.240 nan 0.000 0.508 115 P HA 0.256 nan 4.420 nan 0.000 0.261 115 P C 1.110 178.391 177.300 -0.031 0.000 1.165 115 P CA 1.840 64.887 63.100 -0.088 0.000 0.759 115 P CB 0.004 31.611 31.700 -0.155 0.000 0.772 116 G N 1.858 110.652 108.800 -0.011 0.000 2.218 116 G HA2 -0.164 3.797 3.960 0.001 0.000 0.216 116 G HA3 -0.164 3.797 3.960 0.001 0.000 0.216 116 G C -0.080 174.809 174.900 -0.018 0.000 0.994 116 G CA -0.397 44.696 45.100 -0.012 0.000 0.637 116 G HN 0.489 nan 8.290 nan 0.000 0.505 117 D N 0.110 120.496 120.400 -0.023 0.000 2.304 117 D HA 0.502 5.143 4.640 0.001 0.000 0.247 117 D C 0.631 176.895 176.300 -0.059 0.000 1.089 117 D CA -0.206 53.772 54.000 -0.037 0.000 0.910 117 D CB 0.994 41.775 40.800 -0.031 0.000 1.199 117 D HN 0.333 nan 8.370 nan 0.000 0.426 118 R N 2.551 123.006 120.500 -0.075 0.000 2.346 118 R HA 0.229 4.570 4.340 0.001 0.000 0.309 118 R C -0.865 175.359 176.300 -0.126 0.000 1.119 118 R CA -0.794 55.249 56.100 -0.096 0.000 1.112 118 R CB -0.042 30.154 30.300 -0.174 0.000 1.132 118 R HN 0.182 nan 8.270 nan 0.000 0.538 119 L N 3.817 124.943 121.223 -0.161 0.000 2.515 119 L HA 0.147 4.488 4.340 0.001 0.000 0.281 119 L C -0.168 176.452 176.870 -0.415 0.000 1.131 119 L CA 0.699 55.379 54.840 -0.267 0.000 0.905 119 L CB 0.532 42.378 42.059 -0.355 0.000 1.246 119 L HN 0.560 nan 8.230 nan 0.000 0.463 120 E N 4.071 124.119 120.200 -0.254 0.000 2.227 120 E HA 0.193 4.543 4.350 0.001 0.000 0.282 120 E C -1.366 175.141 176.600 -0.155 0.000 1.015 120 E CA -0.505 55.776 56.400 -0.199 0.000 0.823 120 E CB 0.594 30.268 29.700 -0.044 0.000 1.081 120 E HN 0.548 nan 8.360 nan 0.000 0.396 121 Y N 3.062 123.372 120.300 0.017 0.000 2.328 121 Y HA 0.242 4.793 4.550 0.001 0.000 0.337 121 Y C 0.082 175.921 175.900 -0.103 0.000 1.008 121 Y CA -0.827 57.288 58.100 0.026 0.000 1.129 121 Y CB 1.059 39.528 38.460 0.015 0.000 1.185 121 Y HN 0.425 nan 8.280 nan 0.000 0.476 122 H N 5.295 124.493 119.070 0.213 0.000 2.762 122 H HA 0.350 4.907 4.556 0.002 0.000 0.310 122 H C -1.081 174.321 175.328 0.124 0.000 1.004 122 H CA -0.528 55.602 56.048 0.137 0.000 1.267 122 H CB 1.266 31.087 29.762 0.098 0.000 1.437 122 H HN 0.404 nan 8.280 nan 0.000 0.498 123 L N 3.118 124.449 121.223 0.179 0.000 2.381 123 L HA 0.344 4.685 4.340 0.001 0.000 0.268 123 L C 0.329 177.276 176.870 0.129 0.000 0.997 123 L CA -0.639 54.285 54.840 0.141 0.000 0.818 123 L CB 2.317 44.438 42.059 0.102 0.000 1.310 123 L HN 0.719 nan 8.230 nan 0.000 0.416 124 E N 1.383 121.657 120.200 0.122 0.000 2.288 124 E HA 0.567 4.918 4.350 0.001 0.000 0.268 124 E C -0.821 175.854 176.600 0.125 0.000 0.885 124 E CA -0.879 55.591 56.400 0.116 0.000 0.767 124 E CB 2.711 32.471 29.700 0.099 0.000 1.220 124 E HN 0.282 nan 8.360 nan 0.000 0.427 125 V N 2.281 122.279 119.914 0.140 0.000 2.455 125 V HA 0.173 4.294 4.120 0.001 0.000 0.273 125 V C 0.772 176.921 176.094 0.092 0.000 1.045 125 V CA -0.289 62.103 62.300 0.153 0.000 0.976 125 V CB 0.306 32.239 31.823 0.182 0.000 0.993 125 V HN 0.873 nan 8.190 nan 0.000 0.475 126 L N 2.887 124.155 121.223 0.075 0.000 2.162 126 L HA 0.346 4.687 4.340 0.001 0.000 0.205 126 L C 1.199 178.070 176.870 0.001 0.000 1.086 126 L CA 0.960 55.823 54.840 0.039 0.000 0.778 126 L CB -0.099 41.985 42.059 0.042 0.000 0.928 126 L HN 0.906 nan 8.230 nan 0.000 0.446 127 K N -0.387 120.003 120.400 -0.017 0.000 2.598 127 K HA 0.324 4.645 4.320 0.001 0.000 0.271 127 K C -1.794 174.707 176.600 -0.166 0.000 0.947 127 K CA -0.637 55.585 56.287 -0.107 0.000 0.854 127 K CB 1.739 34.181 32.500 -0.097 0.000 1.401 127 K HN 0.155 nan 8.250 nan 0.000 0.415 128 H N 0.618 119.433 119.070 -0.426 0.000 3.079 128 H HA 0.554 5.111 4.556 0.002 0.000 0.356 128 H C -2.007 172.960 175.328 -0.602 0.000 1.221 128 H CA -0.893 54.692 56.048 -0.771 0.000 1.185 128 H CB 1.626 30.378 29.762 -1.684 0.000 1.882 128 H HN 0.672 nan 8.280 nan 0.000 0.543 129 K N 3.184 123.300 120.400 -0.473 0.000 2.587 129 K HA 0.495 4.816 4.320 0.001 0.000 0.256 129 K C 0.287 176.825 176.600 -0.104 0.000 0.974 129 K CA -0.155 55.956 56.287 -0.292 0.000 0.855 129 K CB 1.646 34.003 32.500 -0.238 0.000 1.292 129 K HN 1.375 nan 8.250 nan 0.000 0.444 130 G N 3.285 112.066 108.800 -0.031 0.000 2.611 130 G HA2 -0.334 3.627 3.960 0.001 0.000 0.301 130 G HA3 -0.334 3.627 3.960 0.001 0.000 0.301 130 G C 0.607 175.617 174.900 0.183 0.000 1.233 130 G CA 0.482 45.611 45.100 0.048 0.000 0.993 130 G HN 0.564 nan 8.290 nan 0.000 0.553 131 M N 0.345 120.053 119.600 0.181 0.000 2.595 131 M HA 0.283 4.763 4.480 0.001 0.000 0.248 131 M C 1.142 177.638 176.300 0.327 0.000 1.119 131 M CA 0.539 55.991 55.300 0.254 0.000 1.079 131 M CB -0.527 32.166 32.600 0.155 0.000 1.472 131 M HN 0.306 nan 8.290 nan 0.000 0.501 132 I N 0.519 121.230 120.570 0.236 0.000 2.308 132 I HA 0.070 4.241 4.170 0.001 0.000 0.293 132 I C -0.984 175.244 176.117 0.184 0.000 1.078 132 I CA -0.307 61.106 61.300 0.187 0.000 1.292 132 I CB -0.599 37.443 38.000 0.070 0.000 1.423 132 I HN 0.179 nan 8.210 nan 0.000 0.493 133 W N 5.275 126.584 121.300 0.015 0.000 2.587 133 W HA 0.494 5.155 4.660 0.002 0.000 0.324 133 W C 0.256 176.790 176.519 0.024 0.000 1.040 133 W CA -0.615 56.751 57.345 0.034 0.000 1.222 133 W CB 1.114 30.572 29.460 -0.003 0.000 1.381 133 W HN 0.391 nan 8.180 nan 0.000 0.483 134 Q N 3.251 123.156 119.800 0.174 0.000 2.348 134 Q HA 0.611 4.952 4.340 0.001 0.000 0.265 134 Q C -0.866 175.218 176.000 0.140 0.000 0.998 134 Q CA -0.540 55.338 55.803 0.125 0.000 0.831 134 Q CB 1.384 30.158 28.738 0.061 0.000 1.251 134 Q HN 0.479 nan 8.270 nan 0.000 0.456 135 V N 0.349 120.344 119.914 0.135 0.000 3.074 135 V HA 1.075 5.196 4.120 0.001 0.000 0.314 135 V C -0.328 175.827 176.094 0.102 0.000 1.117 135 V CA -0.351 62.025 62.300 0.127 0.000 1.014 135 V CB 1.863 33.763 31.823 0.129 0.000 1.057 135 V HN 0.764 nan 8.190 nan 0.000 0.438 136 G N -0.748 108.111 108.800 0.098 0.000 2.720 136 G HA2 0.904 4.864 3.960 0.001 0.000 0.295 136 G HA3 0.904 4.864 3.960 0.001 0.000 0.295 136 G C -0.471 174.488 174.900 0.098 0.000 1.437 136 G CA 0.112 45.266 45.100 0.090 0.000 0.886 136 G HN 1.797 nan 8.290 nan 0.000 0.509 137 G N -0.905 107.956 108.800 0.101 0.000 2.441 137 G HA2 0.798 4.759 3.960 0.001 0.000 0.225 137 G HA3 0.798 4.759 3.960 0.001 0.000 0.225 137 G C -0.371 174.602 174.900 0.121 0.000 1.200 137 G CA 1.045 46.217 45.100 0.119 0.000 0.947 137 G HN 1.758 nan 8.290 nan 0.000 0.484 138 T N -2.398 112.254 114.554 0.162 0.000 2.864 138 T HA 0.863 5.214 4.350 0.001 0.000 0.289 138 T C -0.510 174.339 174.700 0.249 0.000 1.082 138 T CA 0.094 62.288 62.100 0.157 0.000 1.009 138 T CB 1.762 70.678 68.868 0.080 0.000 1.234 138 T HN 2.102 nan 8.240 nan 0.000 0.526 139 A N 0.848 123.804 122.820 0.228 0.000 2.330 139 A HA 0.745 5.066 4.320 0.001 0.000 0.313 139 A C -0.605 177.077 177.584 0.164 0.000 1.124 139 A CA -0.769 51.419 52.037 0.251 0.000 0.774 139 A CB 1.170 20.342 19.000 0.287 0.000 1.198 139 A HN 0.786 nan 8.150 nan 0.000 0.465 140 Q N 0.506 120.391 119.800 0.142 0.000 2.413 140 Q HA 0.696 5.037 4.340 0.001 0.000 0.276 140 Q C -1.465 174.553 176.000 0.030 0.000 1.099 140 Q CA -0.922 54.932 55.803 0.084 0.000 0.814 140 Q CB 3.035 31.824 28.738 0.085 0.000 1.379 140 Q HN 0.479 nan 8.270 nan 0.000 0.436 141 V N 1.932 121.855 119.914 0.016 0.000 2.524 141 V HA 0.132 4.253 4.120 0.001 0.000 0.297 141 V C -0.691 175.397 176.094 -0.011 0.000 1.035 141 V CA -0.584 61.710 62.300 -0.010 0.000 0.867 141 V CB 1.632 33.454 31.823 -0.000 0.000 1.004 141 V HN 0.930 nan 8.190 nan 0.000 0.426 142 D N 4.387 124.770 120.400 -0.028 0.000 2.802 142 D HA -0.155 4.486 4.640 0.001 0.000 0.229 142 D C 1.295 177.586 176.300 -0.015 0.000 1.203 142 D CA 2.253 56.237 54.000 -0.026 0.000 0.712 142 D CB -0.895 39.891 40.800 -0.024 0.000 0.973 142 D HN 1.455 nan 8.370 nan 0.000 0.407 143 G N 0.629 109.423 108.800 -0.012 0.000 2.708 143 G HA2 -0.380 3.581 3.960 0.001 0.000 0.229 143 G HA3 -0.380 3.581 3.960 0.001 0.000 0.229 143 G C 0.519 175.408 174.900 -0.019 0.000 1.236 143 G CA 0.590 45.681 45.100 -0.016 0.000 0.749 143 G HN 0.627 nan 8.290 nan 0.000 0.515 144 K N 0.762 121.158 120.400 -0.006 0.000 2.295 144 K HA 0.490 4.811 4.320 0.001 0.000 0.270 144 K C 0.192 176.799 176.600 0.011 0.000 1.011 144 K CA -0.311 55.977 56.287 0.002 0.000 0.953 144 K CB 1.990 34.498 32.500 0.013 0.000 0.956 144 K HN 0.118 nan 8.250 nan 0.000 0.477 145 V N 3.430 123.353 119.914 0.015 0.000 2.432 145 V HA -0.011 4.109 4.120 0.001 0.000 0.271 145 V C 1.142 177.276 176.094 0.067 0.000 1.046 145 V CA -0.082 62.239 62.300 0.033 0.000 0.945 145 V CB 1.125 32.960 31.823 0.021 0.000 0.992 145 V HN 0.742 nan 8.190 nan 0.000 0.471 146 V N 2.151 122.124 119.914 0.099 0.000 3.565 146 V HA 0.774 4.895 4.120 0.001 0.000 0.260 146 V C 0.549 176.763 176.094 0.200 0.000 1.231 146 V CA 0.769 63.152 62.300 0.139 0.000 1.100 146 V CB 0.167 32.074 31.823 0.141 0.000 0.807 146 V HN 0.954 nan 8.190 nan 0.000 0.454 147 A N -0.204 122.725 122.820 0.181 0.000 2.605 147 A HA 0.793 5.114 4.320 0.001 0.000 0.294 147 A C -1.184 176.465 177.584 0.109 0.000 1.062 147 A CA -0.681 51.467 52.037 0.185 0.000 0.682 147 A CB 1.398 20.605 19.000 0.345 0.000 1.278 147 A HN 0.430 nan 8.150 nan 0.000 0.410 148 E N -0.342 119.875 120.200 0.027 0.000 2.343 148 E HA 0.777 5.128 4.350 0.001 0.000 0.270 148 E C -0.615 175.979 176.600 -0.009 0.000 0.895 148 E CA -0.772 55.643 56.400 0.024 0.000 0.767 148 E CB 2.517 32.218 29.700 0.002 0.000 1.248 148 E HN 1.523 nan 8.360 nan 0.000 0.440 149 A N 1.906 124.746 122.820 0.034 0.000 2.590 149 A HA 0.469 4.790 4.320 0.001 0.000 0.294 149 A C -1.623 176.002 177.584 0.068 0.000 1.046 149 A CA -0.808 51.250 52.037 0.034 0.000 0.684 149 A CB 1.413 20.448 19.000 0.058 0.000 1.279 149 A HN 0.561 nan 8.150 nan 0.000 0.415 150 E N 0.018 120.259 120.200 0.069 0.000 2.266 150 E HA 0.668 5.019 4.350 0.001 0.000 0.268 150 E C -1.323 175.348 176.600 0.118 0.000 0.879 150 E CA -0.779 55.672 56.400 0.084 0.000 0.762 150 E CB 2.587 32.325 29.700 0.062 0.000 1.199 150 E HN 0.882 nan 8.360 nan 0.000 0.422 151 L N -0.704 120.599 121.223 0.133 0.000 2.518 151 L HA 0.640 4.981 4.340 0.001 0.000 0.257 151 L C -1.342 175.609 176.870 0.135 0.000 0.980 151 L CA -0.876 54.074 54.840 0.184 0.000 0.837 151 L CB 1.802 44.037 42.059 0.294 0.000 1.410 151 L HN 0.347 nan 8.230 nan 0.000 0.410 152 K N 1.603 122.096 120.400 0.154 0.000 2.345 152 K HA 0.946 5.267 4.320 0.001 0.000 0.255 152 K C -1.318 175.346 176.600 0.107 0.000 0.934 152 K CA -0.296 56.066 56.287 0.125 0.000 0.801 152 K CB 1.978 34.552 32.500 0.124 0.000 1.137 152 K HN 1.092 nan 8.250 nan 0.000 0.424 153 A N 3.904 126.760 122.820 0.059 0.000 2.485 153 A HA 0.758 5.079 4.320 0.001 0.000 0.292 153 A C -1.485 176.110 177.584 0.017 0.000 1.147 153 A CA -0.964 51.068 52.037 -0.008 0.000 0.750 153 A CB 1.700 20.587 19.000 -0.188 0.000 1.331 153 A HN 0.805 nan 8.150 nan 0.000 0.419 154 M N 1.206 120.728 119.600 -0.129 0.000 2.393 154 M HA 0.631 5.112 4.480 0.001 0.000 0.299 154 M C -1.977 174.074 176.300 -0.415 0.000 1.103 154 M CA -0.544 54.630 55.300 -0.210 0.000 0.910 154 M CB 1.334 33.817 32.600 -0.196 0.000 1.659 154 M HN 0.597 nan 8.290 nan 0.000 0.445 155 I N 4.052 124.519 120.570 -0.171 0.000 2.315 155 I HA 0.627 4.798 4.170 0.001 0.000 0.291 155 I C -0.136 175.921 176.117 -0.100 0.000 1.006 155 I CA -0.428 60.801 61.300 -0.118 0.000 1.265 155 I CB 1.343 39.403 38.000 0.099 0.000 1.387 155 I HN 0.840 nan 8.210 nan 0.000 0.475 156 A N 6.412 129.142 122.820 -0.151 0.000 2.485 156 A HA 0.719 5.040 4.320 0.001 0.000 0.292 156 A C -0.610 176.970 177.584 -0.007 0.000 1.147 156 A CA -0.728 51.285 52.037 -0.039 0.000 0.750 156 A CB 1.441 20.456 19.000 0.025 0.000 1.331 156 A HN 0.689 nan 8.150 nan 0.000 0.419 157 E N 0.000 120.214 120.200 0.023 0.000 2.725 157 E HA 0.000 4.351 4.350 0.001 0.000 0.291 157 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 157 E CB 0.000 29.701 29.700 0.002 0.000 0.812 157 E HN 0.000 nan 8.360 nan 0.000 0.440